Crystal structure and Hirshfeld surface analysis of 4,4'-(propane-1,3-diyl)bis(4H-1,2,4-triazol-1-ium) penta-fluorido-oxidovanadate(V).

4,4'-(丙烷-1,3-二基)双(4H-1,2,4-三唑-1-鎓)五氟氧化钒(V)的晶体结构和Hirshfeld表面分析

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作者:Senchyk Ganna A, Lysenko Andrey B, Krautscheid Harald, Domasevitch Kostiantyn V
In the structure of the title salt, (C(7)H(12)N(6))[VOF(5)], second-order Jahn-Teller distortion of the coordination octa-hedra around V ions is reflected by coexistence of short V-O bonds [1.5767†(12)†à ] and trans-positioned long V-F bonds [2.0981†(9)†à ], with four equatorial V-F distances being inter-mediate in magnitude [1.7977†(9)-1.8913†(9)†à ]. Hydrogen bonding of the anions is restricted to F-atom acceptors only, with particularly strong N-H⋯F inter-actions [N⋯F = 2.5072†(15)†à ] established by axial and cis-positioned equatorial F atoms. Hirshfeld surface analysis indicates that the most important inter-actions are overwhelmingly H⋯F/F⋯H, accounting for 74.4 and 36.8% of the contacts for the individual anions and cations, respectively. Weak CH⋯F and CH⋯N bonds are essential for generation of three-dimensional structure.

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